Table 3.
Pharmacokinetic (ADME) and toxicity prediction of acarbose and the most potent compounds 11j and 11i.
| Druglikeness/ADME/T a | Compound | ||
|---|---|---|---|
| Acarbose | 11j | 11i | |
| Rule of Five | Violated | Suitable | Suitable |
| Caco2 | 9.44448 | 21.4585 | 21.2303 |
| HIA | 0.000000 | 96.936969 | 97.002824 |
| BBB | 0.0271005 | 0.117396 | 0.0829309 |
| Skin permeability | −5.17615 | −3.23477 | −3.26244 |
| Ames test | Mutagen | Mutagen | Mutagen |
| Carcino mouse | Positive | Positive | Negative |
| Carcino rat | Negative | Positive | Negative |
| hERG inhibition | Ambiguous | Medium risk | Medium risk |
aThe recommended ranges for Caco2: < 25 poor, > 500 great, HIA: > 80% is high < 25% is poor, BBB = −3.0 to 1.2, and Skin_Permeability = −8.0 to −1.0